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Computationally docked structures of congeneric ligands similar to BDBM13025. This Compound is an exact match to PDB HET ID F83 in crystal structure 2G8N, and this crystal structure was used to guide the docking calculations.
Protein 2G8N
Reference F83, BDBM13025
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13025 2G8N-results_13025.mol2 11.1399 63;39
BDBM50061310 2G8N-results_50061310.mol2 8.2528 210
BDBM50081954 2G8N-results_50081954.mol2 9.9565 110
BDBM50151336 2G8N-results_50151336.mol2 8.7361 1300
BDBM50151345 2G8N-results_50151345.mol2 8.2846 890000
BDBM50158757 2G8N-results_50158757.mol2 10.7545 190
BDBM50186668 2G8N-results_50186668.mol2 9.8286 900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F83 from the 2G8N is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.